tetrakis(carbon dioxide);1-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-3-carboxylic acid;bis(2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one);2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-4-yl)-3H-isoindol-1-one;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-thiophen-2-yl-3H-isoindol-1-one

C118H104N24O15S4 — CID 162038574

IUPACtetrakis(carbon dioxide);1-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-3-carboxylic acid;bis(2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one);2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-4-yl)-3H-isoindol-1-one;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-thiophen-2-yl-3H-isoindol-1-one
SMILESCC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4cccs4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4cscn4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4nccs4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4nccs4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(N4CCCC(C(=O)O)C4)cc3C2=O)n1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C25H27N5O3.C23H20N4OS.3C22H19N5OS.4CO2/c1-16(2)29-12-10-26-23(29)21-6-3-7-22(27-21)30-15-17-8-9-19(13-20(17)24(30)31)28-11-4-5-18(14-28)25(32)33;1-15(2)26-11-10-24-22(26)19-5-3-7-21(25-19)27-14-17-9-8-16(13-18(17)23(27)28)20-6-4-12-29-20;2*1-14(2)26-10-8-23-20(26)18-4-3-5-19(25-18)27-13-16-7-6-15(12-17(16)22(27)28)21-24-9-11-29-21;1-14(2)26-9-8-23-21(26)18-4-3-5-20(25-18)27-11-16-7-6-15(10-17(16)22(27)28)19-12-29-13-24-19;4*2-1-3/h3,6-10,12-13,16,18H,4-5,11,14-15H2,1-2H3,(H,32,33);3-13,15H,14H2,1-2H3;2*3-12,14H,13H2,1-2H3;3-10,12-14H,11H2,1-2H3;;;;
InChIKeyYWYVEVZEUSQOQK-UHFFFAOYSA-N
MW2226.55 g/mol
LogP21.50
Rot. Bonds21

About tetrakis(carbon dioxide);1-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-3-carboxylic acid;bis(2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one);2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-4-yl)-3H-isoindol-1-one;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-thiophen-2-yl-3H-isoindol-1-one

tetrakis(carbon dioxide);1-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-3-carboxylic acid;bis(2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one);2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-4-yl)-3H-isoindol-1-one;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-thiophen-2-yl-3H-isoindol-1-one (PubChem CID 162038574) has the molecular formula C118H104N24O15S4 and a molecular weight of 2226.55 g/mol. Its IUPAC name is tetrakis(carbon dioxide);1-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-3-carboxylic acid;bis(2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one);2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-4-yl)-3H-isoindol-1-one;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-thiophen-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Nametetrakis(carbon dioxide);1-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-3-carboxylic acid;bis(2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one);2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-4-yl)-3H-isoindol-1-one;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-thiophen-2-yl-3H-isoindol-1-one
PubChem CID162038574
Molecular FormulaC118H104N24O15S4
Molecular Weight2226.55 g/mol
Exact Mass2224.70
IUPAC Nametetrakis(carbon dioxide);1-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-3-carboxylic acid;bis(2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one);2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-4-yl)-3H-isoindol-1-one;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-thiophen-2-yl-3H-isoindol-1-one
SMILESCC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4cccs4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4cscn4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4nccs4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4nccs4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(N4CCCC(C(=O)O)C4)cc3C2=O)n1.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C25H27N5O3.C23H20N4OS.3C22H19N5OS.4CO2/c1-16(2)29-12-10-26-23(29)21-6-3-7-22(27-21)30-15-17-8-9-19(13-20(17)24(30)31)28-11-4-5-18(14-28)25(32)33;1-15(2)26-11-10-24-22(26)19-5-3-7-21(25-19)27-14-17-9-8-16(13-18(17)23(27)28)20-6-4-12-29-20;2*1-14(2)26-10-8-23-20(26)18-4-3-5-19(25-18)27-13-16-7-6-15(12-17(16)22(27)28)21-24-9-11-29-21;1-14(2)26-9-8-23-21(26)18-4-3-5-20(25-18)27-11-16-7-6-15(10-17(16)22(27)28)19-12-29-13-24-19;4*2-1-3/h3,6-10,12-13,16,18H,4-5,11,14-15H2,1-2H3,(H,32,33);3-13,15H,14H2,1-2H3;2*3-12,14H,13H2,1-2H3;3-10,12-14H,11H2,1-2H3;;;;
InChIKeyYWYVEVZEUSQOQK-UHFFFAOYSA-N
XLogP21.50
TPSA470.87 Ų
H-Bond Donors1
H-Bond Acceptors37
Rotatable Bonds21
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002226.55
LogP ≤ 521.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1037

Analyze tetrakis(carbon dioxide);1-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-3-carboxylic acid;bis(2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one);2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-4-yl)-3H-isoindol-1-one;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-thiophen-2-yl-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrakis(carbon dioxide);1-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-3-carboxylic acid;bis(2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one);2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-4-yl)-3H-isoindol-1-one;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-thiophen-2-yl-3H-isoindol-1-one?
The IUPAC name of tetrakis(carbon dioxide);1-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-3-carboxylic acid;bis(2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one);2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-4-yl)-3H-isoindol-1-one;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-thiophen-2-yl-3H-isoindol-1-one (CID 162038574) is tetrakis(carbon dioxide);1-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-3-carboxylic acid;bis(2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one);2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-4-yl)-3H-isoindol-1-one;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-thiophen-2-yl-3H-isoindol-1-one.
What is the SMILES notation for tetrakis(carbon dioxide);1-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-3-carboxylic acid;bis(2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one);2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-4-yl)-3H-isoindol-1-one;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-thiophen-2-yl-3H-isoindol-1-one?
The canonical SMILES for tetrakis(carbon dioxide);1-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-3-carboxylic acid;bis(2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one);2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-4-yl)-3H-isoindol-1-one;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-thiophen-2-yl-3H-isoindol-1-one is CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4cccs4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4cscn4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4nccs4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(-c4nccs4)cc3C2=O)n1.CC(C)n1ccnc1-c1cccc(N2Cc3ccc(N4CCCC(C(=O)O)C4)cc3C2=O)n1.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tetrakis(carbon dioxide);1-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-3-carboxylic acid;bis(2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one);2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-4-yl)-3H-isoindol-1-one;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-thiophen-2-yl-3H-isoindol-1-one?
The InChIKey is YWYVEVZEUSQOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3.C23H20N4OS.3C22H19N5OS.4CO2/c1-16(2)29-12-10-26-23(29)21-6-3-7-22(27-21)30-15-17-8-9-19(13-20(17)24(30)31)28-11-4-5-18(14-28)25(32)33;1-15(2)26-11-10-24-22(26)19-5-3-7-21(25-19)27-14-17-9-8-16(13-18(17)23(27)28)20-6-4-12-29-20;2*1-14(2)26-10-8-23-20(26)18-4-3-5-19(25-18)27-13-16-7-6-15(12-17(16)22(27)28)21-24-9-11-29-21;1-14(2)26-9-8-23-21(26)18-4-3-5-20(25-18)27-11-16-7-6-15(10-17(16)22(27)28)19-12-29-13-24-19;4*2-1-3/h3,6-10,12-13,16,18H,4-5,11,14-15H2,1-2H3,(H,32,33);3-13,15H,14H2,1-2H3;2*3-12,14H,13H2,1-2H3;3-10,12-14H,11H2,1-2H3;;;;.
What are the key properties of tetrakis(carbon dioxide);1-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-3-carboxylic acid;bis(2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one);2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-4-yl)-3H-isoindol-1-one;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-thiophen-2-yl-3H-isoindol-1-one?
tetrakis(carbon dioxide);1-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-3-carboxylic acid;bis(2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one);2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-4-yl)-3H-isoindol-1-one;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-thiophen-2-yl-3H-isoindol-1-one has a molecular weight of 2226.55 g/mol, XLogP of 21.50, 21 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(carbon dioxide);1-[3-oxo-2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-1H-isoindol-5-yl]piperidine-3-carboxylic acid;bis(2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-2-yl)-3H-isoindol-1-one);2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-(1,3-thiazol-4-yl)-3H-isoindol-1-one;2-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]-6-thiophen-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 162038574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).